2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide

C24H25N5O2S — CID 50806172

IUPAC2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1ccccc1C
InChIInChI=1S/C24H25N5O2S/c1-5-20(22(30)25-19-9-7-6-8-16(19)3)32-24-27-26-21-23(31)28(12-13-29(21)24)18-11-10-15(2)17(4)14-18/h6-14,20H,5H2,1-4H3,(H,25,30)
InChIKeyDCTRKDOVNXMFIE-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.31
Rot. Bonds6

About 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide

2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide (PubChem CID 50806172) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
PubChem CID50806172
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
SMILESCCC(Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1ccccc1C
InChIInChI=1S/C24H25N5O2S/c1-5-20(22(30)25-19-9-7-6-8-16(19)3)32-24-27-26-21-23(31)28(12-13-29(21)24)18-11-10-15(2)17(4)14-18/h6-14,20H,5H2,1-4H3,(H,25,30)
InChIKeyDCTRKDOVNXMFIE-UHFFFAOYSA-N
XLogP4.31
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The IUPAC name of 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide (CID 50806172) is 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The canonical SMILES for 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide is CCC(Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1ccccc1C.
What is the InChIKey of 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
The InChIKey is DCTRKDOVNXMFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-5-20(22(30)25-19-9-7-6-8-16(19)3)32-24-27-26-21-23(31)28(12-13-29(21)24)18-11-10-15(2)17(4)14-18/h6-14,20H,5H2,1-4H3,(H,25,30).
What are the key properties of 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide?
2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide has a molecular weight of 447.56 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide is sourced from PubChem (CID 50806172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).